CID 59736947

849235-68-3

Structural Information

Molecular Formula
C17H14N4O2
SMILES
C1=CC(=CN=C1)C2=NC(=NC=C2)NCC3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C17H14N4O2/c22-16(23)13-5-3-12(4-6-13)10-20-17-19-9-7-15(21-17)14-2-1-8-18-11-14/h1-9,11H,10H2,(H,22,23)(H,19,20,21)
InChIKey
WTKURPVKNVDIFM-UHFFFAOYSA-N
Compound name
4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

306.11166 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.11894 171.3
[M+Na]+ 329.10088 186.5
[M+NH4]+ 324.14548 177.6
[M+K]+ 345.07482 179.3
[M-H]- 305.10438 176.0
[M+Na-2H]- 327.08633 182.2
[M]+ 306.11111 174.7
[M]- 306.11221 174.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe